N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

C21H28F3N5O — CID 1469663

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H28F3N5O/c1-14-4-2-3-5-17(14)25-20(30)13-28-10-8-16(9-11-28)29-19-7-6-15(21(22,23)24)12-18(19)26-27-29/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,30)/t14-,17-/m0/s1
InChIKeyFVUYVHRLPVQILC-YOEHRIQHSA-N
MW423.48 g/mol
LogP3.78
Rot. Bonds4

About N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide

N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 1469663) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID1469663
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C21H28F3N5O/c1-14-4-2-3-5-17(14)25-20(30)13-28-10-8-16(9-11-28)29-19-7-6-15(21(22,23)24)12-18(19)26-27-29/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,30)/t14-,17-/m0/s1
InChIKeyFVUYVHRLPVQILC-YOEHRIQHSA-N
XLogP3.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide (CID 1469663) is N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is FVUYVHRLPVQILC-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-14-4-2-3-5-17(14)25-20(30)13-28-10-8-16(9-11-28)29-19-7-6-15(21(22,23)24)12-18(19)26-27-29/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,25,30)/t14-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 1469663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).