(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C16H22F3N5O — CID 171359156

IUPAC(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(Nc1cncnc1N1CCCC1)[C@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)10-23-5-3-4-12(9-23)15(25)22-13-8-20-11-21-14(13)24-6-1-2-7-24/h8,11-12H,1-7,9-10H2,(H,22,25)/t12-/m0/s1
InChIKeyDRUXRCGHEBSZMF-LBPRGKRZSA-N
MW357.38 g/mol
LogP2.29
Rot. Bonds4

About (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 171359156) has the molecular formula C16H22F3N5O and a molecular weight of 357.38 g/mol. Its IUPAC name is (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID171359156
Molecular FormulaC16H22F3N5O
Molecular Weight357.38 g/mol
Exact Mass357.18
IUPAC Name(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESO=C(Nc1cncnc1N1CCCC1)[C@H]1CCCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F3N5O/c17-16(18,19)10-23-5-3-4-12(9-23)15(25)22-13-8-20-11-21-14(13)24-6-1-2-7-24/h8,11-12H,1-7,9-10H2,(H,22,25)/t12-/m0/s1
InChIKeyDRUXRCGHEBSZMF-LBPRGKRZSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 171359156) is (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is O=C(Nc1cncnc1N1CCCC1)[C@H]1CCCN(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is DRUXRCGHEBSZMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N5O/c17-16(18,19)10-23-5-3-4-12(9-23)15(25)22-13-8-20-11-21-14(13)24-6-1-2-7-24/h8,11-12H,1-7,9-10H2,(H,22,25)/t12-/m0/s1.
What are the key properties of (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 357.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171359156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).