2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide

C16H25F3N4O — CID 95326658

IUPAC2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESC[C@H](NCC(=O)NC1CCC(C(F)(F)F)CC1)[C@H](C)n1cccn1
InChIInChI=1S/C16H25F3N4O/c1-11(12(2)23-9-3-8-21-23)20-10-15(24)22-14-6-4-13(5-7-14)16(17,18)19/h3,8-9,11-14,20H,4-7,10H2,1-2H3,(H,22,24)/t11-,12-,13?,14?/m0/s1
InChIKeyHRZJTZCYEJTZIN-FEPKRQSRSA-N
MW346.40 g/mol
LogP2.66
Rot. Bonds6

About 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide

2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide (PubChem CID 95326658) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
PubChem CID95326658
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide
SMILESC[C@H](NCC(=O)NC1CCC(C(F)(F)F)CC1)[C@H](C)n1cccn1
InChIInChI=1S/C16H25F3N4O/c1-11(12(2)23-9-3-8-21-23)20-10-15(24)22-14-6-4-13(5-7-14)16(17,18)19/h3,8-9,11-14,20H,4-7,10H2,1-2H3,(H,22,24)/t11-,12-,13?,14?/m0/s1
InChIKeyHRZJTZCYEJTZIN-FEPKRQSRSA-N
XLogP2.66
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The IUPAC name of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide (CID 95326658) is 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide is C[C@H](NCC(=O)NC1CCC(C(F)(F)F)CC1)[C@H](C)n1cccn1.
What is the InChIKey of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
The InChIKey is HRZJTZCYEJTZIN-FEPKRQSRSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-11(12(2)23-9-3-8-21-23)20-10-15(24)22-14-6-4-13(5-7-14)16(17,18)19/h3,8-9,11-14,20H,4-7,10H2,1-2H3,(H,22,24)/t11-,12-,13?,14?/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide?
2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide has a molecular weight of 346.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]-N-[4-(trifluoromethyl)cyclohexyl]acetamide is sourced from PubChem (CID 95326658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).