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

C22H24F2N2O3S — CID 118432790

IUPAC4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1
InChIInChI=1S/C22H24F2N2O3S/c23-22(24)7-5-16(6-8-22)26-20(27)15-9-19(30-12-15)17-10-18(17)25-11-13-1-3-14(4-2-13)21(28)29/h1-4,9,12,16-18,25H,5-8,10-11H2,(H,26,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyQNLZWKINXZRBTP-QZTJIDSGSA-N
MW434.51 g/mol
LogP4.40
Rot. Bonds7

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

4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid (PubChem CID 118432790) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid
PubChem CID118432790
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1
InChIInChI=1S/C22H24F2N2O3S/c23-22(24)7-5-16(6-8-22)26-20(27)15-9-19(30-12-15)17-10-18(17)25-11-13-1-3-14(4-2-13)21(28)29/h1-4,9,12,16-18,25H,5-8,10-11H2,(H,26,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyQNLZWKINXZRBTP-QZTJIDSGSA-N
XLogP4.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid (CID 118432790) is 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN[C@@H]2C[C@H]2c2cc(C(=O)NC3CCC(F)(F)CC3)cs2)cc1.
What is the InChIKey of 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid?
The InChIKey is QNLZWKINXZRBTP-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c23-22(24)7-5-16(6-8-22)26-20(27)15-9-19(30-12-15)17-10-18(17)25-11-13-1-3-14(4-2-13)21(28)29/h1-4,9,12,16-18,25H,5-8,10-11H2,(H,26,27)(H,28,29)/t17-,18-/m1/s1.
What are the key properties of 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid?
4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid has a molecular weight of 434.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2R)-2-[4-[(4,4-difluorocyclohexyl)carbamoyl]thiophen-2-yl]cyclopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118432790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).