4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C28H35F2N3O3S — CID 131709619

IUPAC4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@@H]3c3cc(C(=O)NC4CCC(F)(F)CC4)cs3)CC2)cc1
InChIInChI=1S/C28H35F2N3O3S/c29-28(30)9-5-22(6-10-28)32-26(34)21-13-25(37-17-21)23-14-24(23)31-15-18-7-11-33(12-8-18)16-19-1-3-20(4-2-19)27(35)36/h1-4,13,17-18,22-24,31H,5-12,14-16H2,(H,32,34)(H,35,36)/t23-,24+/m0/s1
InChIKeyDKGRZQXQDYBUCJ-BJKOFHAPSA-N
MW531.67 g/mol
LogP5.11
Rot. Bonds9

About 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 131709619) has the molecular formula C28H35F2N3O3S and a molecular weight of 531.67 g/mol. Its IUPAC name is 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID131709619
Molecular FormulaC28H35F2N3O3S
Molecular Weight531.67 g/mol
Exact Mass531.24
IUPAC Name4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@@H]3c3cc(C(=O)NC4CCC(F)(F)CC4)cs3)CC2)cc1
InChIInChI=1S/C28H35F2N3O3S/c29-28(30)9-5-22(6-10-28)32-26(34)21-13-25(37-17-21)23-14-24(23)31-15-18-7-11-33(12-8-18)16-19-1-3-20(4-2-19)27(35)36/h1-4,13,17-18,22-24,31H,5-12,14-16H2,(H,32,34)(H,35,36)/t23-,24+/m0/s1
InChIKeyDKGRZQXQDYBUCJ-BJKOFHAPSA-N
XLogP5.11
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 131709619) is 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@@H]3c3cc(C(=O)NC4CCC(F)(F)CC4)cs3)CC2)cc1.
What is the InChIKey of 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is DKGRZQXQDYBUCJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H35F2N3O3S/c29-28(30)9-5-22(6-10-28)32-26(34)21-13-25(37-17-21)23-14-24(23)31-15-18-7-11-33(12-8-18)16-19-1-3-20(4-2-19)27(35)36/h1-4,13,17-18,22-24,31H,5-12,14-16H2,(H,32,34)(H,35,36)/t23-,24+/m0/s1.
What are the key properties of 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 531.67 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[[(1R,2S)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 131709619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).