N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C19H22F3N5O2 — CID 54388312

IUPACN-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCN(CCNc2ncccn2)C[C@@H]1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)14-4-1-3-13(11-14)17(29)26-15-5-9-27(12-16(15)28)10-8-25-18-23-6-2-7-24-18/h1-4,6-7,11,15-16,28H,5,8-10,12H2,(H,26,29)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyVEVHPKSMJDOHBE-HOTGVXAUSA-N
MW409.41 g/mol
LogP1.77
Rot. Bonds6

About N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 54388312) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID54388312
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC NameN-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H]1CCN(CCNc2ncccn2)C[C@@H]1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N5O2/c20-19(21,22)14-4-1-3-13(11-14)17(29)26-15-5-9-27(12-16(15)28)10-8-25-18-23-6-2-7-24-18/h1-4,6-7,11,15-16,28H,5,8-10,12H2,(H,26,29)(H,23,24,25)/t15-,16-/m0/s1
InChIKeyVEVHPKSMJDOHBE-HOTGVXAUSA-N
XLogP1.77
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 54388312) is N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is O=C(N[C@H]1CCN(CCNc2ncccn2)C[C@@H]1O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VEVHPKSMJDOHBE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c20-19(21,22)14-4-1-3-13(11-14)17(29)26-15-5-9-27(12-16(15)28)10-8-25-18-23-6-2-7-24-18/h1-4,6-7,11,15-16,28H,5,8-10,12H2,(H,26,29)(H,23,24,25)/t15-,16-/m0/s1.
What are the key properties of N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 409.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-hydroxy-1-[2-(pyrimidin-2-ylamino)ethyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 54388312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).