5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C29H32F6N2O3 — CID 72703276

IUPAC5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C29H32F6N2O3/c1-16(2)27(26(40)36-15-17-11-18(28(30,31)32)13-19(12-17)29(33,34)35)10-9-20(14-27)37-24-8-4-5-21-22(24)6-3-7-23(21)25(38)39/h3,6-7,11-13,16,20,24,37H,4-5,8-10,14-15H2,1-2H3,(H,36,40)(H,38,39)/t20-,24?,27+/m1/s1
InChIKeyXDYWGCMFTWIWPD-SQEVJZLMSA-N
MW570.57 g/mol
LogP6.90
Rot. Bonds7

About 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 72703276) has the molecular formula C29H32F6N2O3 and a molecular weight of 570.57 g/mol. Its IUPAC name is 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID72703276
Molecular FormulaC29H32F6N2O3
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Name5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCc3c(C(=O)O)cccc32)C1
InChIInChI=1S/C29H32F6N2O3/c1-16(2)27(26(40)36-15-17-11-18(28(30,31)32)13-19(12-17)29(33,34)35)10-9-20(14-27)37-24-8-4-5-21-22(24)6-3-7-23(21)25(38)39/h3,6-7,11-13,16,20,24,37H,4-5,8-10,14-15H2,1-2H3,(H,36,40)(H,38,39)/t20-,24?,27+/m1/s1
InChIKeyXDYWGCMFTWIWPD-SQEVJZLMSA-N
XLogP6.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 72703276) is 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCc3c(C(=O)O)cccc32)C1.
What is the InChIKey of 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is XDYWGCMFTWIWPD-SQEVJZLMSA-N. The full InChI is InChI=1S/C29H32F6N2O3/c1-16(2)27(26(40)36-15-17-11-18(28(30,31)32)13-19(12-17)29(33,34)35)10-9-20(14-27)37-24-8-4-5-21-22(24)6-3-7-23(21)25(38)39/h3,6-7,11-13,16,20,24,37H,4-5,8-10,14-15H2,1-2H3,(H,36,40)(H,38,39)/t20-,24?,27+/m1/s1.
What are the key properties of 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 72703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).