tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

C26H27BrF3N5O3 — CID 90281619

IUPACtert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2ccc3ccc(Br)cc3n2)C1
InChIInChI=1S/C26H27BrF3N5O3/c1-25(2,3)38-24(37)32-18-10-16(26(28,29)30)13-35(14-18)22-8-9-31-12-21(22)34-23(36)19-7-5-15-4-6-17(27)11-20(15)33-19/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H,32,37)(H,34,36)/t16-,18+/m1/s1
InChIKeyLEXBBRNJMJBJJR-AEFFLSMTSA-N
MW594.43 g/mol
LogP5.93
Rot. Bonds4

About tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 90281619) has the molecular formula C26H27BrF3N5O3 and a molecular weight of 594.43 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID90281619
Molecular FormulaC26H27BrF3N5O3
Molecular Weight594.43 g/mol
Exact Mass593.12
IUPAC Nametert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2ccc3ccc(Br)cc3n2)C1
InChIInChI=1S/C26H27BrF3N5O3/c1-25(2,3)38-24(37)32-18-10-16(26(28,29)30)13-35(14-18)22-8-9-31-12-21(22)34-23(36)19-7-5-15-4-6-17(27)11-20(15)33-19/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H,32,37)(H,34,36)/t16-,18+/m1/s1
InChIKeyLEXBBRNJMJBJJR-AEFFLSMTSA-N
XLogP5.93
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate (CID 90281619) is tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2ccc3ccc(Br)cc3n2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is LEXBBRNJMJBJJR-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H27BrF3N5O3/c1-25(2,3)38-24(37)32-18-10-16(26(28,29)30)13-35(14-18)22-8-9-31-12-21(22)34-23(36)19-7-5-15-4-6-17(27)11-20(15)33-19/h4-9,11-12,16,18H,10,13-14H2,1-3H3,(H,32,37)(H,34,36)/t16-,18+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 594.43 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-[3-[(7-bromoquinoline-2-carbonyl)amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 90281619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).