5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C30H28ClF3N4O5S — CID 137365799

IUPAC5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(C#N)c2)NC(=O)c2ccc(Cl)s2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C30H28ClF3N4O5S/c1-16(2)24(26(39)30(32,33)34)37-29(42)25(19-7-9-20(43-3)10-8-19)38-27(40)21(14-17-5-4-6-18(13-17)15-35)36-28(41)22-11-12-23(31)44-22/h4-13,16,21,24-25H,14H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)
InChIKeyRFUNMVOREZXJTE-UHFFFAOYSA-N
MW649.09 g/mol
LogP4.75
Rot. Bonds12

About 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 137365799) has the molecular formula C30H28ClF3N4O5S and a molecular weight of 649.09 g/mol. Its IUPAC name is 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID137365799
Molecular FormulaC30H28ClF3N4O5S
Molecular Weight649.09 g/mol
Exact Mass648.14
IUPAC Name5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCOc1ccc(C(NC(=O)C(Cc2cccc(C#N)c2)NC(=O)c2ccc(Cl)s2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C30H28ClF3N4O5S/c1-16(2)24(26(39)30(32,33)34)37-29(42)25(19-7-9-20(43-3)10-8-19)38-27(40)21(14-17-5-4-6-18(13-17)15-35)36-28(41)22-11-12-23(31)44-22/h4-13,16,21,24-25H,14H2,1-3H3,(H,36,41)(H,37,42)(H,38,40)
InChIKeyRFUNMVOREZXJTE-UHFFFAOYSA-N
XLogP4.75
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.09
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 137365919
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
N-[(2S)-3-[4-(aminomethyl)phenyl]-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]-3-chlorobenzamide
CID 137365628
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
CID 137365757
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(2-cyanophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365517
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641
N-[3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364800
(4S)-4-[[(2S)-2-[[(2R)-2-(3-chloro-5-cyanophenoxy)-3-(3-cyanophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 155544788
tert-butyl 2-[3-[(2S)-2-[(3-chlorobenzoyl)amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenoxy]acetate
CID 137365866
(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
CID 137365743
N-[(2S)-3-(2-cyanophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 137365716

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 137365799) is 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is COc1ccc(C(NC(=O)C(Cc2cccc(C#N)c2)NC(=O)c2ccc(Cl)s2)C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is RFUNMVOREZXJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O5S/c1-16(2)24(26(39)30(32,33)34)37-29(42)25(19-7-9-20(43-3)10-8-19)38-27(40)21(14-17-5-4-6-18(13-17)15-35)36-28(41)22-11-12-23(31)44-22/h4-13,16,21,24-25H,14H2,1-3H3,(H,36,41)(H,37,42)(H,38,40).
What are the key properties of 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 649.09 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3-cyanophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137365799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).