N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide

C47H54F2N4O6 — CID 135294019

IUPACN-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
SMILESCOc1cc(C(=O)NCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cc3OC)c2)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C
InChIInChI=1S/C47H54F2N4O6/c1-25(23-50-43(54)28-9-13-34(41(21-28)58-7)36-16-31(18-38(48)26(36)2)45(56)52-33-11-12-33)15-30-20-40(30)53-46(57)32-17-37(27(3)39(49)19-32)35-14-10-29(22-42(35)59-8)44(55)51-24-47(4,5)6/h9-10,13-14,16-19,21-22,25,30,33,40H,11-12,15,20,23-24H2,1-8H3,(H,50,54)(H,51,55)(H,52,56)(H,53,57)
InChIKeyAXNJYWDGWXAKML-UHFFFAOYSA-N
MW808.97 g/mol
LogP8.18
Rot. Bonds15

About N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide (PubChem CID 135294019) has the molecular formula C47H54F2N4O6 and a molecular weight of 808.97 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
PubChem CID135294019
Molecular FormulaC47H54F2N4O6
Molecular Weight808.97 g/mol
Exact Mass808.40
IUPAC NameN-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
SMILESCOc1cc(C(=O)NCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cc3OC)c2)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C
InChIInChI=1S/C47H54F2N4O6/c1-25(23-50-43(54)28-9-13-34(41(21-28)58-7)36-16-31(18-38(48)26(36)2)45(56)52-33-11-12-33)15-30-20-40(30)53-46(57)32-17-37(27(3)39(49)19-32)35-14-10-29(22-42(35)59-8)44(55)51-24-47(4,5)6/h9-10,13-14,16-19,21-22,25,30,33,40H,11-12,15,20,23-24H2,1-8H3,(H,50,54)(H,51,55)(H,52,56)(H,53,57)
InChIKeyAXNJYWDGWXAKML-UHFFFAOYSA-N
XLogP8.18
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
N-cyclopropyl-3-fluoro-5-[2-methoxy-4-(2-methylprop-2-enylcarbamoyl)phenyl]-4-methylbenzamide
CID 89159690
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(2-morpholin-4-ylethoxy)phenyl]-5-fluoro-4-methylbenzamide
CID 11352757
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
N-cyclopropyl-3-fluoro-5-[4-[[5-[2-[[3-fluoro-4-methyl-5-[4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]phenyl]benzoyl]amino]cyclopropyl]-2,4-dimethyl-3-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzamide
CID 135294016
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
CID 135294113
2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 159660961
N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine
CID 143308752
N-cyclopropyl-3-[2-[4-(ethylamino)-4-oxobutoxy]-4-(2-methylprop-2-enylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 89159746

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide (CID 135294019) is N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide is COc1cc(C(=O)NCC(C)CC2CC2NC(=O)c2cc(F)c(C)c(-c3ccc(C(=O)NCC(C)(C)C)cc3OC)c2)ccc1-c1cc(C(=O)NC2CC2)cc(F)c1C.
What is the InChIKey of N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
The InChIKey is AXNJYWDGWXAKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F2N4O6/c1-25(23-50-43(54)28-9-13-34(41(21-28)58-7)36-16-31(18-38(48)26(36)2)45(56)52-33-11-12-33)15-30-20-40(30)53-46(57)32-17-37(27(3)39(49)19-32)35-14-10-29(22-42(35)59-8)44(55)51-24-47(4,5)6/h9-10,13-14,16-19,21-22,25,30,33,40H,11-12,15,20,23-24H2,1-8H3,(H,50,54)(H,51,55)(H,52,56)(H,53,57).
What are the key properties of N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide has a molecular weight of 808.97 g/mol, XLogP of 8.18, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 135294019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).