4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C33H32ClF3N6O2 — CID 71121487

IUPAC4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1nccn1CC(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H32ClF3N6O2/c1-21-38-12-13-43(21)20-32(2,45)28-18-22-4-3-11-39-29(22)30(26-10-7-24(34)19-27(26)28)41-14-16-42(17-15-41)31(44)40-25-8-5-23(6-9-25)33(35,36)37/h3-13,18-19,30,45H,14-17,20H2,1-2H3,(H,40,44)/t30-,32?/m0/s1
InChIKeyRQQNCMYAFCIQMO-TZYYSAMKSA-N
MW637.11 g/mol
LogP6.50
Rot. Bonds5

About 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 71121487) has the molecular formula C33H32ClF3N6O2 and a molecular weight of 637.11 g/mol. Its IUPAC name is 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID71121487
Molecular FormulaC33H32ClF3N6O2
Molecular Weight637.11 g/mol
Exact Mass636.22
IUPAC Name4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1nccn1CC(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H32ClF3N6O2/c1-21-38-12-13-43(21)20-32(2,45)28-18-22-4-3-11-39-29(22)30(26-10-7-24(34)19-27(26)28)41-14-16-42(17-15-41)31(44)40-25-8-5-23(6-9-25)33(35,36)37/h3-13,18-19,30,45H,14-17,20H2,1-2H3,(H,40,44)/t30-,32?/m0/s1
InChIKeyRQQNCMYAFCIQMO-TZYYSAMKSA-N
XLogP6.50
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.11
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 71121487) is 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1nccn1CC(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is RQQNCMYAFCIQMO-TZYYSAMKSA-N. The full InChI is InChI=1S/C33H32ClF3N6O2/c1-21-38-12-13-43(21)20-32(2,45)28-18-22-4-3-11-39-29(22)30(26-10-7-24(34)19-27(26)28)41-14-16-42(17-15-41)31(44)40-25-8-5-23(6-9-25)33(35,36)37/h3-13,18-19,30,45H,14-17,20H2,1-2H3,(H,40,44)/t30-,32?/m0/s1.
What are the key properties of 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 637.11 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-13-chloro-10-[2-hydroxy-1-(2-methylimidazol-1-yl)propan-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 71121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).