5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide

C33H31ClF3N3O4 — CID 11678952

IUPAC5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1Cc2ccccc2[C@@](O)(CC(=O)N2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)C1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C33H31ClF3N3O4/c34-24-9-10-27-21(15-24)17-28(39-27)30(42)38-25-16-20-3-1-2-4-26(20)32(44,18-25)19-29(41)40-13-11-31(43,12-14-40)22-5-7-23(8-6-22)33(35,36)37/h1-10,15,17,25,39,43-44H,11-14,16,18-19H2,(H,38,42)/t25?,32-/m0/s1
InChIKeySHQXYFSKYANRQA-WYYRYWFOSA-N
MW626.08 g/mol
LogP5.67
Rot. Bonds5

About 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide (PubChem CID 11678952) has the molecular formula C33H31ClF3N3O4 and a molecular weight of 626.08 g/mol. Its IUPAC name is 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
PubChem CID11678952
Molecular FormulaC33H31ClF3N3O4
Molecular Weight626.08 g/mol
Exact Mass625.20
IUPAC Name5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1Cc2ccccc2[C@@](O)(CC(=O)N2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)C1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C33H31ClF3N3O4/c34-24-9-10-27-21(15-24)17-28(39-27)30(42)38-25-16-20-3-1-2-4-26(20)32(44,18-25)19-29(41)40-13-11-31(43,12-14-40)22-5-7-23(8-6-22)33(35,36)37/h1-10,15,17,25,39,43-44H,11-14,16,18-19H2,(H,38,42)/t25?,32-/m0/s1
InChIKeySHQXYFSKYANRQA-WYYRYWFOSA-N
XLogP5.67
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.08
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide (CID 11678952) is 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide is O=C(NC1Cc2ccccc2[C@@](O)(CC(=O)N2CCC(O)(c3ccc(C(F)(F)F)cc3)CC2)C1)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide?
The InChIKey is SHQXYFSKYANRQA-WYYRYWFOSA-N. The full InChI is InChI=1S/C33H31ClF3N3O4/c34-24-9-10-27-21(15-24)17-28(39-27)30(42)38-25-16-20-3-1-2-4-26(20)32(44,18-25)19-29(41)40-13-11-31(43,12-14-40)22-5-7-23(8-6-22)33(35,36)37/h1-10,15,17,25,39,43-44H,11-14,16,18-19H2,(H,38,42)/t25?,32-/m0/s1.
What are the key properties of 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide has a molecular weight of 626.08 g/mol, XLogP of 5.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4S)-4-hydroxy-4-[2-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11678952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).