(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

C27H31F6N3O2 — CID 118753509

IUPAC(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1
InChIKeyBUXWWIVUXFTSCQ-CGAIIQECSA-N
MW543.55 g/mol
LogP4.98
Rot. Bonds8

About (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 118753509) has the molecular formula C27H31F6N3O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
PubChem CID118753509
Molecular FormulaC27H31F6N3O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1
InChIKeyBUXWWIVUXFTSCQ-CGAIIQECSA-N
XLogP4.98
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide (CID 118753509) is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is CN(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1.
What is the InChIKey of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
The InChIKey is BUXWWIVUXFTSCQ-CGAIIQECSA-N. The full InChI is InChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1.
What are the key properties of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide?
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 543.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 118753509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).