(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H23F3N4O — CID 120937275

IUPAC(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC(C2CCCC2)C(F)(F)F)cn1
InChIInChI=1S/C16H23F3N4O/c1-23-9-11(6-21-23)12-7-20-8-13(12)15(24)22-14(16(17,18)19)10-4-2-3-5-10/h6,9-10,12-14,20H,2-5,7-8H2,1H3,(H,22,24)/t12-,13+,14?/m1/s1
InChIKeyNFDSVRACNSVFPG-AMIUJLCOSA-N
MW344.38 g/mol
LogP1.96
Rot. Bonds4

About (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937275) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937275
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NC(C2CCCC2)C(F)(F)F)cn1
InChIInChI=1S/C16H23F3N4O/c1-23-9-11(6-21-23)12-7-20-8-13(12)15(24)22-14(16(17,18)19)10-4-2-3-5-10/h6,9-10,12-14,20H,2-5,7-8H2,1H3,(H,22,24)/t12-,13+,14?/m1/s1
InChIKeyNFDSVRACNSVFPG-AMIUJLCOSA-N
XLogP1.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937275) is (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NC(C2CCCC2)C(F)(F)F)cn1.
What is the InChIKey of (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NFDSVRACNSVFPG-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-23-9-11(6-21-23)12-7-20-8-13(12)15(24)22-14(16(17,18)19)10-4-2-3-5-10/h6,9-10,12-14,20H,2-5,7-8H2,1H3,(H,22,24)/t12-,13+,14?/m1/s1.
What are the key properties of (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).