(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide

C29H36F3N3O3S — CID 176664287

IUPAC(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C29H36F3N3O3S/c1-28(2,3)39(36)34-26(16-17-29(30,31)32)25-7-6-18-33-27(25)35(19-21-8-12-23(37-4)13-9-21)20-22-10-14-24(38-5)15-11-22/h6-15,18,26,34H,16-17,19-20H2,1-5H3/t26-,39+/m1/s1
InChIKeyHZLSKPSCQRUPKV-DZUVLVPSSA-N
MW563.69 g/mol
LogP6.74
Rot. Bonds12

About (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide (PubChem CID 176664287) has the molecular formula C29H36F3N3O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide
PubChem CID176664287
Molecular FormulaC29H36F3N3O3S
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Name(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)cc1
InChIInChI=1S/C29H36F3N3O3S/c1-28(2,3)39(36)34-26(16-17-29(30,31)32)25-7-6-18-33-27(25)35(19-21-8-12-23(37-4)13-9-21)20-22-10-14-24(38-5)15-11-22/h6-15,18,26,34H,16-17,19-20H2,1-5H3/t26-,39+/m1/s1
InChIKeyHZLSKPSCQRUPKV-DZUVLVPSSA-N
XLogP6.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide (CID 176664287) is (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncccc2[C@@H](CCC(F)(F)F)N[S@@](=O)C(C)(C)C)cc1.
What is the InChIKey of (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HZLSKPSCQRUPKV-DZUVLVPSSA-N. The full InChI is InChI=1S/C29H36F3N3O3S/c1-28(2,3)39(36)34-26(16-17-29(30,31)32)25-7-6-18-33-27(25)35(19-21-8-12-23(37-4)13-9-21)20-22-10-14-24(38-5)15-11-22/h6-15,18,26,34H,16-17,19-20H2,1-5H3/t26-,39+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 563.69 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]-4,4,4-trifluorobutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 176664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).