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

C20H22F3N5 — CID 142751812

IUPACN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H22F3N5/c1-19(2)7-12(8-24-11-19)27-18-26-10-15(20(21,22)23)17(28-18)14-9-25-16-6-4-3-5-13(14)16/h3-6,9-10,12,24-25H,7-8,11H2,1-2H3,(H,26,27,28)/t12-/m0/s1
InChIKeyBFEWHEFVBQRIIR-LBPRGKRZSA-N
MW389.43 g/mol
LogP4.44
Rot. Bonds3

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

N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751812) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751812
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H22F3N5/c1-19(2)7-12(8-24-11-19)27-18-26-10-15(20(21,22)23)17(28-18)14-9-25-16-6-4-3-5-13(14)16/h3-6,9-10,12,24-25H,7-8,11H2,1-2H3,(H,26,27,28)/t12-/m0/s1
InChIKeyBFEWHEFVBQRIIR-LBPRGKRZSA-N
XLogP4.44
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751812) is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BFEWHEFVBQRIIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-19(2)7-12(8-24-11-19)27-18-26-10-15(20(21,22)23)17(28-18)14-9-25-16-6-4-3-5-13(14)16/h3-6,9-10,12,24-25H,7-8,11H2,1-2H3,(H,26,27,28)/t12-/m0/s1.
What are the key properties of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 389.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).