(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide

C16H25F2N3O — CID 164634824

IUPAC(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide
SMILESCC[C@@H](CC1CCCCC1)C(=O)Nc1c(C(F)F)n[nH]c1C
InChIInChI=1S/C16H25F2N3O/c1-3-12(9-11-7-5-4-6-8-11)16(22)19-13-10(2)20-21-14(13)15(17)18/h11-12,15H,3-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyNCTVPAGOOGLSGR-LBPRGKRZSA-N
MW313.39 g/mol
LogP4.59
Rot. Bonds6

About (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide

(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide (PubChem CID 164634824) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide
PubChem CID164634824
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide
SMILESCC[C@@H](CC1CCCCC1)C(=O)Nc1c(C(F)F)n[nH]c1C
InChIInChI=1S/C16H25F2N3O/c1-3-12(9-11-7-5-4-6-8-11)16(22)19-13-10(2)20-21-14(13)15(17)18/h11-12,15H,3-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1
InChIKeyNCTVPAGOOGLSGR-LBPRGKRZSA-N
XLogP4.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide?
The IUPAC name of (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide (CID 164634824) is (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide is CC[C@@H](CC1CCCCC1)C(=O)Nc1c(C(F)F)n[nH]c1C.
What is the InChIKey of (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide?
The InChIKey is NCTVPAGOOGLSGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25F2N3O/c1-3-12(9-11-7-5-4-6-8-11)16(22)19-13-10(2)20-21-14(13)15(17)18/h11-12,15H,3-9H2,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide?
(2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide has a molecular weight of 313.39 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethyl)-N-[3-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 164634824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).