cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide

C16H28F3N3O — CID 97055524

IUPACcis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CCC[C@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13+,14-/m1/s1
InChIKeyZAQANLFMKNHLLK-HZSPNIEDSA-N
MW335.41 g/mol
LogP2.30
Rot. Bonds5

About cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide

cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (PubChem CID 97055524) has the molecular formula C16H28F3N3O and a molecular weight of 335.41 g/mol. Its IUPAC name is cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
PubChem CID97055524
Molecular FormulaC16H28F3N3O
Molecular Weight335.41 g/mol
Exact Mass335.22
IUPAC Namecis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CCC[C@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13+,14-/m1/s1
InChIKeyZAQANLFMKNHLLK-HZSPNIEDSA-N
XLogP2.30
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide (CID 97055524) is cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is CC(C)NC(=O)[C@@H]1CCC[C@H](N[C@@H]2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is ZAQANLFMKNHLLK-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H28F3N3O/c1-11(2)20-15(23)12-4-3-5-13(8-12)21-14-6-7-22(9-14)10-16(17,18)19/h11-14,21H,3-10H2,1-2H3,(H,20,23)/t12-,13+,14-/m1/s1.
What are the key properties of cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide?
cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-propan-2-yl-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 97055524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).