(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C24H31F4N5O2 — CID 70810661

IUPAC(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2n[nH]c3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H31F4N5O2/c1-13(2)29-12-16(15-4-5-17(18(25)11-15)24(26,27)28)23(35)33-8-6-32(7-9-33)22-20-14(3)10-19(34)21(20)30-31-22/h4-5,11,13-14,16,19,29,34H,6-10,12H2,1-3H3,(H,30,31)/t14-,16-,19+/m1/s1
InChIKeyCKXDPAFLFAEAOP-OGWOLHLISA-N
MW497.54 g/mol
LogP3.54
Rot. Bonds6

About (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 70810661) has the molecular formula C24H31F4N5O2 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID70810661
Molecular FormulaC24H31F4N5O2
Molecular Weight497.54 g/mol
Exact Mass497.24
IUPAC Name(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2n[nH]c3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H31F4N5O2/c1-13(2)29-12-16(15-4-5-17(18(25)11-15)24(26,27)28)23(35)33-8-6-32(7-9-33)22-20-14(3)10-19(34)21(20)30-31-22/h4-5,11,13-14,16,19,29,34H,6-10,12H2,1-3H3,(H,30,31)/t14-,16-,19+/m1/s1
InChIKeyCKXDPAFLFAEAOP-OGWOLHLISA-N
XLogP3.54
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 70810661) is (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2n[nH]c3c2[C@H](C)C[C@@H]3O)CC1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is CKXDPAFLFAEAOP-OGWOLHLISA-N. The full InChI is InChI=1S/C24H31F4N5O2/c1-13(2)29-12-16(15-4-5-17(18(25)11-15)24(26,27)28)23(35)33-8-6-32(7-9-33)22-20-14(3)10-19(34)21(20)30-31-22/h4-5,11,13-14,16,19,29,34H,6-10,12H2,1-3H3,(H,30,31)/t14-,16-,19+/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 497.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(4R,6S)-6-hydroxy-4-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 70810661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).