N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine

C26H26F6N4O — CID 52945787

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ncccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1
InChIKeyANSDKCGTAPTVGF-OUPRXKBMSA-N
MW524.51 g/mol
LogP6.35
Rot. Bonds7

About N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine (PubChem CID 52945787) has the molecular formula C26H26F6N4O and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
PubChem CID52945787
Molecular FormulaC26H26F6N4O
Molecular Weight524.51 g/mol
Exact Mass524.20
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ncccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1
InChIKeyANSDKCGTAPTVGF-OUPRXKBMSA-N
XLogP6.35
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine (CID 52945787) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](Nc2ncccn2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ANSDKCGTAPTVGF-OUPRXKBMSA-N. The full InChI is InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine has a molecular weight of 524.51 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 52945787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).