N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide

C27H39N5O2 — CID 171673722

IUPACN-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide
SMILESCC(C)n1nccc1C(=O)Nc1ccc(C2CCN(C(=O)N[C@@H](C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H39N5O2/c1-19(2)32-25(13-16-28-32)26(33)30-24-11-9-22(10-12-24)23-14-17-31(18-15-23)27(34)29-20(3)21-7-5-4-6-8-21/h9-13,16,19-21,23H,4-8,14-15,17-18H2,1-3H3,(H,29,34)(H,30,33)/t20-/m0/s1
InChIKeyPGADZNVSXLSXIF-FQEVSTJZSA-N
MW465.64 g/mol
LogP5.57
Rot. Bonds6

About N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide

N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide (PubChem CID 171673722) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide
PubChem CID171673722
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC NameN-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide
SMILESCC(C)n1nccc1C(=O)Nc1ccc(C2CCN(C(=O)N[C@@H](C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C27H39N5O2/c1-19(2)32-25(13-16-28-32)26(33)30-24-11-9-22(10-12-24)23-14-17-31(18-15-23)27(34)29-20(3)21-7-5-4-6-8-21/h9-13,16,19-21,23H,4-8,14-15,17-18H2,1-3H3,(H,29,34)(H,30,33)/t20-/m0/s1
InChIKeyPGADZNVSXLSXIF-FQEVSTJZSA-N
XLogP5.57
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide (CID 171673722) is N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide is CC(C)n1nccc1C(=O)Nc1ccc(C2CCN(C(=O)N[C@@H](C)C3CCCCC3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide?
The InChIKey is PGADZNVSXLSXIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-19(2)32-25(13-16-28-32)26(33)30-24-11-9-22(10-12-24)23-14-17-31(18-15-23)27(34)29-20(3)21-7-5-4-6-8-21/h9-13,16,19-21,23H,4-8,14-15,17-18H2,1-3H3,(H,29,34)(H,30,33)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide?
N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-4-[4-[(2-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 171673722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).