tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

C26H31F4N5O5 — CID 178028471

IUPACtert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCOC[C@H](c1ccnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)c(C)c2)c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H31F4N5O5/c1-14-10-16(6-7-17(14)27)21(34-24(38)40-25(2,3)4)22(36)33-20-11-15(8-9-31-20)18(13-39-5)35-12-19(26(28,29)30)32-23(35)37/h6-11,18-19,21H,12-13H2,1-5H3,(H,32,37)(H,34,38)(H,31,33,36)/t18-,19+,21+/m1/s1
InChIKeyOINYMJVMAKVRRD-DYXWJJEUSA-N
MW569.56 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (PubChem CID 178028471) has the molecular formula C26H31F4N5O5 and a molecular weight of 569.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
PubChem CID178028471
Molecular FormulaC26H31F4N5O5
Molecular Weight569.56 g/mol
Exact Mass569.23
IUPAC Nametert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate
SMILESCOC[C@H](c1ccnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)c(C)c2)c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H31F4N5O5/c1-14-10-16(6-7-17(14)27)21(34-24(38)40-25(2,3)4)22(36)33-20-11-15(8-9-31-20)18(13-39-5)35-12-19(26(28,29)30)32-23(35)37/h6-11,18-19,21H,12-13H2,1-5H3,(H,32,37)(H,34,38)(H,31,33,36)/t18-,19+,21+/m1/s1
InChIKeyOINYMJVMAKVRRD-DYXWJJEUSA-N
XLogP4.38
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate (CID 178028471) is tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is COC[C@H](c1ccnc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccc(F)c(C)c2)c1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
The InChIKey is OINYMJVMAKVRRD-DYXWJJEUSA-N. The full InChI is InChI=1S/C26H31F4N5O5/c1-14-10-16(6-7-17(14)27)21(34-24(38)40-25(2,3)4)22(36)33-20-11-15(8-9-31-20)18(13-39-5)35-12-19(26(28,29)30)32-23(35)37/h6-11,18-19,21H,12-13H2,1-5H3,(H,32,37)(H,34,38)(H,31,33,36)/t18-,19+,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate has a molecular weight of 569.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 178028471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).