N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

C24H27F6N3O2 — CID 165405388

IUPACN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C24H27F6N3O2/c1-33(2)17(11-15-3-6-18(34)7-4-15)14-32-21(35)12-19(22(9-10-22)24(28,29)30)16-5-8-20(31-13-16)23(25,26)27/h3-8,13,17,19,34H,9-12,14H2,1-2H3,(H,32,35)/t17-,19?/m0/s1
InChIKeyUTTNAGGJYRCQCX-KKFHFHRHSA-N
MW503.49 g/mol
LogP4.91
Rot. Bonds9

About N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide

N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (PubChem CID 165405388) has the molecular formula C24H27F6N3O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
PubChem CID165405388
Molecular FormulaC24H27F6N3O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC NameN-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1
InChIInChI=1S/C24H27F6N3O2/c1-33(2)17(11-15-3-6-18(34)7-4-15)14-32-21(35)12-19(22(9-10-22)24(28,29)30)16-5-8-20(31-13-16)23(25,26)27/h3-8,13,17,19,34H,9-12,14H2,1-2H3,(H,32,35)/t17-,19?/m0/s1
InChIKeyUTTNAGGJYRCQCX-KKFHFHRHSA-N
XLogP4.91
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide (CID 165405388) is N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is CN(C)[C@H](CNC(=O)CC(c1ccc(C(F)(F)F)nc1)C1(C(F)(F)F)CC1)Cc1ccc(O)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
The InChIKey is UTTNAGGJYRCQCX-KKFHFHRHSA-N. The full InChI is InChI=1S/C24H27F6N3O2/c1-33(2)17(11-15-3-6-18(34)7-4-15)14-32-21(35)12-19(22(9-10-22)24(28,29)30)16-5-8-20(31-13-16)23(25,26)27/h3-8,13,17,19,34H,9-12,14H2,1-2H3,(H,32,35)/t17-,19?/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide?
N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide has a molecular weight of 503.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 165405388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).