4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H18F3N5 — CID 162667027

IUPAC4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H18F3N5/c19-18(20,21)14-10-24-17(25-11-4-3-7-22-8-11)26-16(14)13-9-23-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,22-23H,3-4,7-8H2,(H,24,25,26)/t11-/m0/s1
InChIKeyQVBVFLKFEISMLZ-NSHDSACASA-N
MW361.37 g/mol
LogP3.81
Rot. Bonds3

About 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162667027) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162667027
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC Name4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C18H18F3N5/c19-18(20,21)14-10-24-17(25-11-4-3-7-22-8-11)26-16(14)13-9-23-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,22-23H,3-4,7-8H2,(H,24,25,26)/t11-/m0/s1
InChIKeyQVBVFLKFEISMLZ-NSHDSACASA-N
XLogP3.81
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162667027) is 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QVBVFLKFEISMLZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N5/c19-18(20,21)14-10-24-17(25-11-4-3-7-22-8-11)26-16(14)13-9-23-15-6-2-1-5-12(13)15/h1-2,5-6,9-11,22-23H,3-4,7-8H2,(H,24,25,26)/t11-/m0/s1.
What are the key properties of 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 361.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162667027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).