N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide

C25H27F4N3O5 — CID 142921674

IUPACN-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide
SMILESCc1cccc(NC(=O)C2CC2)c1C(=O)NC(CC(=O)N(C)C)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C25H27F4N3O5/c1-13-5-4-6-16(30-22(34)14-7-8-14)21(13)23(35)31-17(12-20(33)32(2)3)15-9-10-18(36-24(26)27)19(11-15)37-25(28)29/h4-6,9-11,14,17,24-25H,7-8,12H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyDPZAEVQDFTXCQV-UHFFFAOYSA-N
MW525.50 g/mol
LogP4.50
Rot. Bonds11

About N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide

N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide (PubChem CID 142921674) has the molecular formula C25H27F4N3O5 and a molecular weight of 525.50 g/mol. Its IUPAC name is N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide
PubChem CID142921674
Molecular FormulaC25H27F4N3O5
Molecular Weight525.50 g/mol
Exact Mass525.19
IUPAC NameN-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide
SMILESCc1cccc(NC(=O)C2CC2)c1C(=O)NC(CC(=O)N(C)C)c1ccc(OC(F)F)c(OC(F)F)c1
InChIInChI=1S/C25H27F4N3O5/c1-13-5-4-6-16(30-22(34)14-7-8-14)21(13)23(35)31-17(12-20(33)32(2)3)15-9-10-18(36-24(26)27)19(11-15)37-25(28)29/h4-6,9-11,14,17,24-25H,7-8,12H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyDPZAEVQDFTXCQV-UHFFFAOYSA-N
XLogP4.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-amino-1-[3,4-bis(difluoromethoxy)phenyl]-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91432676
N-[2-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(hydroxyamino)-3-oxopropyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 91021792
N-[3-(difluoromethoxy)-4-methylphenyl]cyclopropanecarboxamide
CID 56790840
3-amino-N-[2-(difluoromethoxy)-6-methylphenyl]cyclopentane-1-carboxamide
CID 119764632
N-[3-[[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 55897431
N-[2-(difluoromethoxy)-5-methoxyphenyl]piperidine-4-carboxamide
CID 43706019
N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 129105920
4-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674092
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
N-(2-carbamothioyl-3-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
CID 107805571
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]ethyl]cyclopropanecarboxamide
CID 115706371
methyl 3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46546821

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide?
The IUPAC name of N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide (CID 142921674) is N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide.
What is the SMILES notation for N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide?
The canonical SMILES for N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide is Cc1cccc(NC(=O)C2CC2)c1C(=O)NC(CC(=O)N(C)C)c1ccc(OC(F)F)c(OC(F)F)c1.
What is the InChIKey of N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide?
The InChIKey is DPZAEVQDFTXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5/c1-13-5-4-6-16(30-22(34)14-7-8-14)21(13)23(35)31-17(12-20(33)32(2)3)15-9-10-18(36-24(26)27)19(11-15)37-25(28)29/h4-6,9-11,14,17,24-25H,7-8,12H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide?
N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide has a molecular weight of 525.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-bis(difluoromethoxy)phenyl]-3-(dimethylamino)-3-oxopropyl]-2-(cyclopropanecarbonylamino)-6-methylbenzamide is sourced from PubChem (CID 142921674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).