N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide

C32H29ClF9NO4S — CID 145448177

IUPACN-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide
SMILESCOc1cc(Cl)c(OCCCC=S)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)[C@@H](C)[C@H](OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF9NO4S/c1-18(29(46-3)19-10-22(31(37,38)39)13-23(11-19)32(40,41)42)43(17-44)16-20-12-21(30(34,35)36)6-7-24(20)25-14-28(47-8-4-5-9-48)26(33)15-27(25)45-2/h6-7,9-15,17-18,29H,4-5,8,16H2,1-3H3/t18-,29-/m0/s1
InChIKeyOJCSKTHYXHBQIB-YRVHBCJASA-N
MW730.09 g/mol
LogP9.97
Rot. Bonds14

About N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide

N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 145448177) has the molecular formula C32H29ClF9NO4S and a molecular weight of 730.09 g/mol. Its IUPAC name is N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide
PubChem CID145448177
Molecular FormulaC32H29ClF9NO4S
Molecular Weight730.09 g/mol
Exact Mass729.14
IUPAC NameN-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide
SMILESCOc1cc(Cl)c(OCCCC=S)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)[C@@H](C)[C@H](OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H29ClF9NO4S/c1-18(29(46-3)19-10-22(31(37,38)39)13-23(11-19)32(40,41)42)43(17-44)16-20-12-21(30(34,35)36)6-7-24(20)25-14-28(47-8-4-5-9-48)26(33)15-27(25)45-2/h6-7,9-15,17-18,29H,4-5,8,16H2,1-3H3/t18-,29-/m0/s1
InChIKeyOJCSKTHYXHBQIB-YRVHBCJASA-N
XLogP9.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.09
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide?
The IUPAC name of N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide (CID 145448177) is N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide is COc1cc(Cl)c(OCCCC=S)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)[C@@H](C)[C@H](OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide?
The InChIKey is OJCSKTHYXHBQIB-YRVHBCJASA-N. The full InChI is InChI=1S/C32H29ClF9NO4S/c1-18(29(46-3)19-10-22(31(37,38)39)13-23(11-19)32(40,41)42)43(17-44)16-20-12-21(30(34,35)36)6-7-24(20)25-14-28(47-8-4-5-9-48)26(33)15-27(25)45-2/h6-7,9-15,17-18,29H,4-5,8,16H2,1-3H3/t18-,29-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide?
N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 730.09 g/mol, XLogP of 9.97, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-methoxypropan-2-yl]-N-[[2-[4-chloro-2-methoxy-5-(4-sulfanylidenebutoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 145448177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).