trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C14H18ClF3N4O — CID 90846358

IUPACtrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N4O/c1-7(2)20-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)6-19-13(15)22-11/h6-8,10H,3-5H2,1-2H3,(H,20,23)(H,19,21,22)/t8-,10-/m0/s1
InChIKeyQISXPXPPQVYGEG-WPRPVWTQSA-N
MW350.77 g/mol
LogP3.25
Rot. Bonds4

About trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 90846358) has the molecular formula C14H18ClF3N4O and a molecular weight of 350.77 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID90846358
Molecular FormulaC14H18ClF3N4O
Molecular Weight350.77 g/mol
Exact Mass350.11
IUPAC Nametrans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N4O/c1-7(2)20-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)6-19-13(15)22-11/h6-8,10H,3-5H2,1-2H3,(H,20,23)(H,19,21,22)/t8-,10-/m0/s1
InChIKeyQISXPXPPQVYGEG-WPRPVWTQSA-N
XLogP3.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 90846358) is trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is QISXPXPPQVYGEG-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H18ClF3N4O/c1-7(2)20-12(23)8-4-3-5-10(8)21-11-9(14(16,17)18)6-19-13(15)22-11/h6-8,10H,3-5H2,1-2H3,(H,20,23)(H,19,21,22)/t8-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 350.77 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 90846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).